PUG
Summary
| Name: | 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) |
| Formula: | C10 H14 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 302.241 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-deoxy-1-(2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)-D-arabinitol |
| OpenEye OEToolkits | 1.5.0 | 9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,7-dihydropurine-2,6,8-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C2=C(NC(=O)N1)N(C(=O)N2)CC(O)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)NC2=C1NC(=O)NC2=O |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)[CH](O)CN1C(=O)NC2=C1NC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N4O7/c15-2-4(17)6(18)3(16)1-14-7-5(11-10(14)21)8(19)13-9(20)12-7/h3-4,6,15-18H,1-2H2,(H,11,21)(H2,12,13,19,20)/t3-,4-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | XIBHHWBJHOTHGZ-KODRXGBYSA-N |
